N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide

C29H35N5OS — CID 162431650

IUPACN-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide
SMILESCN(C)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(SC4CCCCCCC4)cc3)c2c1
InChIInChI=1S/C29H35N5OS/c1-34(2)19-9-8-12-28(35)32-23-15-18-27-26(20-23)29(31-21-30-27)33-22-13-16-25(17-14-22)36-24-10-6-4-3-5-7-11-24/h13-18,20-21,24H,3-7,9-11,19H2,1-2H3,(H,32,35)(H,30,31,33)
InChIKeyZKKARINJTOFINO-UHFFFAOYSA-N
MW501.70 g/mol
LogP6.47
Rot. Bonds7

About N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide

N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide (PubChem CID 162431650) has the molecular formula C29H35N5OS and a molecular weight of 501.70 g/mol. Its IUPAC name is N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide.

Molecular Properties

Compound NameN-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide
PubChem CID162431650
Molecular FormulaC29H35N5OS
Molecular Weight501.70 g/mol
Exact Mass501.26
IUPAC NameN-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide
SMILESCN(C)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(SC4CCCCCCC4)cc3)c2c1
InChIInChI=1S/C29H35N5OS/c1-34(2)19-9-8-12-28(35)32-23-15-18-27-26(20-23)29(31-21-30-27)33-22-13-16-25(17-14-22)36-24-10-6-4-3-5-7-11-24/h13-18,20-21,24H,3-7,9-11,19H2,1-2H3,(H,32,35)(H,30,31,33)
InChIKeyZKKARINJTOFINO-UHFFFAOYSA-N
XLogP6.47
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide
CID 162431648
benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate
CID 166924531
4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 170109157
4-(dimethylamino)-N-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 162431908
N-[4-[4-(5-methylpyrazin-2-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 162432035
5-(dimethylamino)-N-[4-[4-(1-methylcyclopropyl)anilino]-5,7-dihydroquinazoline-5,7-diid-6-yl]pent-2-ynamide;nonane;rhenium;yttrium
CID 162431978
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
CID 5328962
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
4-(dimethylamino)-N-[4-[3-methyl-4-[(1-methyl-2-methylidene-4-pyridinyl)oxy]anilino]quinazolin-6-yl]but-2-ynamide
CID 170109140
CID 88567720
CID 88567720
N-[4-[3-[[2-(dipropylamino)acetyl]amino]anilino]quinazolin-6-yl]propanamide
CID 141404276

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide?
The IUPAC name of N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide (CID 162431650) is N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide.
What is the SMILES notation for N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide?
The canonical SMILES for N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide is CN(C)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(SC4CCCCCCC4)cc3)c2c1.
What is the InChIKey of N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide?
The InChIKey is ZKKARINJTOFINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5OS/c1-34(2)19-9-8-12-28(35)32-23-15-18-27-26(20-23)29(31-21-30-27)33-22-13-16-25(17-14-22)36-24-10-6-4-3-5-7-11-24/h13-18,20-21,24H,3-7,9-11,19H2,1-2H3,(H,32,35)(H,30,31,33).
What are the key properties of N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide?
N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide has a molecular weight of 501.70 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide is sourced from PubChem (CID 162431650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).